3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
0.7608 1.0976 0.6149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0891 -3.3029 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 1.8214 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9226 0.3441 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5890 2.0874 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9299 0.5057 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 -1.0964 -0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6890 -0.4763 -0.4212 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3827 -0.1999 0.7256 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3498 1.0021 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -0.9139 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 -2.5786 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8771 -0.0814 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -0.5656 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 0.8828 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 -0.9431 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 0.6684 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 -1.4909 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7733 0.9527 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -0.8511 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 0.1091 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9091 0.9429 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1776 -1.1879 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6749 0.0397 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8182 1.4304 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8684 1.8037 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1845 -0.9535 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1222 -0.6813 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 -0.5462 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0107 1.3988 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1539 1.6487 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -0.4780 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6427 -1.9977 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3029 -2.8176 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7893 -2.9323 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 1.5541 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3258 -1.6920 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 1.3856 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5464 -3.1216 -1.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 -2.4503 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7841 -1.5141 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 -1.8964 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3583 2.2959 -0.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2908 1.1253 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0770 2.5683 -0.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6410 1.8564 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 39 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methanol
4.2 InChl
InChI=1S/C20H20O6/c21-8-15-14(5-12-1-3-16-18(6-12)25-10-23-16)9-22-20(15)13-2-4-17-19(7-13)26-11-24-17/h1-4,6-7,14-15,20-21H,5,8-11H2/t14-,15-,20+/m0/s1
4.3 InChlKey
JOCPSXXUQJXDBI-AUSJPIAWSA-N
4.4 Canonical SMILES
C1C(C(C(O1)C2=CC3=C(C=C2)OCO3)CO)CC4=CC5=C(C=C4)OCO5
4.5 lsomeric SMILES
C1[C@@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)CC4=CC5=C(C=C4)OCO5
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
